7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine

C27H24F3N7O — CID 15958010

IUPAC7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C27H24F3N7O/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36)
InChIKeySEQGESVGNSIXJG-UHFFFAOYSA-N
MW519.53 g/mol
LogP6.22
Rot. Bonds6

About 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 15958010) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID15958010
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C27H24F3N7O/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36)
InChIKeySEQGESVGNSIXJG-UHFFFAOYSA-N
XLogP6.22
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine (CID 15958010) is 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.
What is the InChIKey of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is SEQGESVGNSIXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36).
What are the key properties of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine?
7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 519.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).